(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C50H51Cl2N5O8 — CID 167074052

About (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 167074052) has the molecular formula C50H51Cl2N5O8 and a molecular weight of 920.89 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 167074052
• Molecular Formula: C50H51Cl2N5O8
• Molecular Weight: 920.89 g/mol
• Exact Mass: 919.31
• IUPAC Name: (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@H](CCO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1
• InChI: InChI=1S/C50H51Cl2N5O8/c1-31-37(29-64-48-17-46(62-27-35-13-33(19-53-3)21-55-23-35)39(15-43(48)51)25-57-45(11-12-58)50(60)61)7-5-9-41(31)42-10-6-8-38(32(42)2)30-65-49-18-47(40(26-59)16-44(49)52)63-28-36-14-34(20-54-4)22-56-24-36/h5-10,13-24,45,57-59H,11-12,25-30H2,1-4H3,(H,60,61)/b53-19+,54-20+/t45-/m1/s1
• InChIKey: YAGXSHSPWNGPKX-CBPQYTNPSA-N
• XLogP: 8.90
• TPSA: 177.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.89
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 167074052) is (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is C/N=C/c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(/C=N/C)c6)c(CN[C@H](CCO)C(=O)O)cc5Cl)c4C)c3C)c(Cl)cc2CO)c1.

What is the InChIKey of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is YAGXSHSPWNGPKX-CBPQYTNPSA-N. The full InChI is InChI=1S/C50H51Cl2N5O8/c1-31-37(29-64-48-17-46(62-27-35-13-33(19-53-3)21-55-23-35)39(15-43(48)51)25-57-45(11-12-58)50(60)61)7-5-9-41(31)42-10-6-8-38(32(42)2)30-65-49-18-47(40(26-59)16-44(49)52)63-28-36-14-34(20-54-4)22-56-24-36/h5-10,13-24,45,57-59H,11-12,25-30H2,1-4H3,(H,60,61)/b53-19+,54-20+/t45-/m1/s1.

What are the key properties of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 920.89 g/mol, XLogP of 8.90, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 167074052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).